EspalomaCharge: Machine learning-enabled ultra-fast partial charge
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EspalomaCharge: Machine learning-enabled ultra-fast partial charge assignment

14 February 2023

Yuanqing Wang

Kenichiro Takaba

Benjamin Kaminow

ArXiv (abs)PDF HTML Github (39★)

Papers citing "EspalomaCharge: Machine learning-enabled ultra-fast partial charge assignment"

10 / 10 papers shown

Title
Spatial Attention Kinetic Networks with E(n)-Equivariance Yuanqing Wang J. Chodera 69 17 0 21 Jan 2023
SPICE, A Dataset of Drug-like Molecules and Peptides for Training Machine Learning Potentials Peter K. Eastman P. Behara David L. Dotson Raimondas Galvelis John E. Herr ... J. Chodera Benjamin P. Pritchard Yuanqing Wang Gianni De Fabritiis T. Markland 96 112 0 21 Sep 2022
Graph Nets for Partial Charge Prediction Yuanqing Wang Josh Fass Chaya D. Stern Kun Luo J. Chodera GNN 38 17 0 17 Sep 2019
How Powerful are Graph Neural Networks? Keyulu Xu Weihua Hu J. Leskovec Stefanie Jegelka GNN 257 7,705 0 01 Oct 2018
Relational inductive biases, deep learning, and graph networks Peter W. Battaglia Jessica B. Hamrick V. Bapst Alvaro Sanchez-Gonzalez V. Zambaldi ... Pushmeet Kohli M. Botvinick Oriol Vinyals Yujia Li Razvan Pascanu AI4CE NAI 769 3,131 0 04 Jun 2018
Inductive Representation Learning on Large Graphs William L. Hamilton Z. Ying J. Leskovec 516 15,331 0 07 Jun 2017
Neural Message Passing for Quantum Chemistry Justin Gilmer S. Schoenholz Patrick F. Riley Oriol Vinyals George E. Dahl 598 7,496 0 04 Apr 2017
Automatic chemical design using a data-driven continuous representation of molecules Rafael Gómez-Bombarelli Jennifer N. Wei David Duvenaud José Miguel Hernández-Lobato Benjamín Sánchez-Lengeling Dennis Sheberla J. Aguilera-Iparraguirre Timothy D. Hirzel Ryan P. Adams Alán Aspuru-Guzik 3DV 176 2,939 0 07 Oct 2016
Semi-Supervised Classification with Graph Convolutional Networks Thomas Kipf Max Welling GNN SSL 677 29,183 0 09 Sep 2016
Adam: A Method for Stochastic Optimization Diederik P. Kingma Jimmy Ba ODL 2.1K 150,364 0 22 Dec 2014

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